|
199. POLYATOM (Version 2): System of Programs for
Quantitative Theoretical Chemistry
by D. B. Neumann, National Bureau of Standards, Washington, D. C. 20234; H. Basch, Scientific Laboratory, Ford Motor Company, Dearborn, Michigan 48181; R. L. Kornegay and L. C. Snyder, Bell Laboratories, Murray Hill, New Jersey 07974; J. W. Moskowitz and C. Hornback, New York University, Washington Square College, New York, New York 10003; and S. P. Liebman, Department of Chemistry, University of Pennsylvania, University Park, Pennsylvania 16802 The POLYATOM system of computer programs has been written to make quantitative wave mechanical descriptions of molecules. These programs employ a Gaussian basis set to compute single determinant SCF wavefunctions and corresponding properties in an a- priori style which includes all electrons and computes all integrals. The documentation describes the basic philosophy and structure of POLYATOM (Version 2). It includes an account of most of the subroutines and several examples of applications giving input and output for the programs. FORTRAN IV (with auxiliary routines in Assembly language for the GE 635 and the CDC 6600) Lines of Code: 19,858 Recommended Citation: D. B. Neumann et al., QCPE 11, 199 (1971). |